ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate

C19H18ClFN2O3S — CID 66748284

IUPACethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN2O3S/c1-2-26-19(24)17-13(9-12-3-4-15(20)16(21)10-12)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,10H,2,5-9H2,1H3
InChIKeyMHSCKDDOXJKHGI-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.02
Rot. Bonds5

About ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate

ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate (PubChem CID 66748284) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
PubChem CID66748284
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Nameethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN2O3S/c1-2-26-19(24)17-13(9-12-3-4-15(20)16(21)10-12)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,10H,2,5-9H2,1H3
InChIKeyMHSCKDDOXJKHGI-UHFFFAOYSA-N
XLogP4.02
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate (CID 66748284) is ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate?
The InChIKey is MHSCKDDOXJKHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-2-26-19(24)17-13(9-12-3-4-15(20)16(21)10-12)14(11-22)18(27-17)23-5-7-25-8-6-23/h3-4,10H,2,5-9H2,1H3.
What are the key properties of ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate?
ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate has a molecular weight of 408.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 66748284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).